[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate

C19H19NO5S — CID 90586799

IUPAC[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C19H19NO5S/c1-14(21)25-16-9-7-15(8-10-16)19(22)20-12-11-18(13-20)26(23,24)17-5-3-2-4-6-17/h2-10,18H,11-13H2,1H3
InChIKeyQJPXHSHXYWQCRV-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.30
Rot. Bonds4

About [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate

[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate (PubChem CID 90586799) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate
PubChem CID90586799
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C19H19NO5S/c1-14(21)25-16-9-7-15(8-10-16)19(22)20-12-11-18(13-20)26(23,24)17-5-3-2-4-6-17/h2-10,18H,11-13H2,1H3
InChIKeyQJPXHSHXYWQCRV-UHFFFAOYSA-N
XLogP2.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
CID 90587045
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 129373846
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 90584913
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 90584859
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 90586727
[4-(benzenesulfonyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 90589122
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129373838
3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 90585047
[4-(benzenesulfonyl)piperidin-1-yl]-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone
CID 124761344

Frequently Asked Questions

What is the IUPAC name of [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate (CID 90586799) is [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate?
The InChIKey is QJPXHSHXYWQCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-14(21)25-16-9-7-15(8-10-16)19(22)20-12-11-18(13-20)26(23,24)17-5-3-2-4-6-17/h2-10,18H,11-13H2,1H3.
What are the key properties of [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate?
[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate has a molecular weight of 373.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 90586799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).